| 33493454 | Best practices for artificial intelligence in life sciences research. | Drug Discov Today | 2021 |
| 30796597 | The backbone of our chemical computations. | J Comput Aided Mol Des | 2019 |
| 31435893 | How computational chemistry develops: a tribute to Peter Goodford. | J Comput Aided Mol Des | 2019 |
| 29397518 | Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. | J Comput Aided Mol Des | 2018 |
| 30039202 | Chemistry, information and Frank: a tribute to Frank Brown. | J Comput Aided Mol Des | 2018 |
| 28315994 | Urgency and austerity as drivers of success. | J Comput Aided Mol Des | 2017 |
| 27050687 | Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop. | Structure | 2016 |
| 27494215 | Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening. | Chem Res Toxicol | 2016 |
| 26428512 | Introduction to the special issue: Data Part 2: Experimental Data. | J Comput Aided Mol Des | 2015 |
| 24443939 | Exploring the physicochemical properties of oxime-reactivation therapeutics for cyclosarin, sarin, tabun, and VX inactivated acetylcholinesterase. | Chem Res Toxicol | 2014 |
| 25589936 | Discovery and Development of LX7101, a Dual LIM-Kinase and ROCK Inhibitor for the Treatment of Glaucoma. | ACS Med Chem Lett | 2014 |
| 22246296 | The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years. | J Comput Aided Mol Des | 2012 |
| 22249774 | Looking forward into the next 25 years: the 25th anniversary issue of the Journal of Computer-Aided Molecular Design. | J Comput Aided Mol Des | 2012 |
| 21487785 | A giant's shoulders: a perspective from Professor Norman L. Allinger. | J Comput Aided Mol Des | 2011 |
| 21988564 | An atomic and molecular view of the depth dependence of the free energies of solute transfer from water into lipid bilayers. | Mol Pharm | 2011 |
| 21710390 | In tribute to Corwin Hansch, father of QSAR. | J Comput Aided Mol Des | 2011 |
| 21491439 | Functional group dependence of solute partitioning to various locations within a DOPC bilayer: a comparison of molecular dynamics simulations with experiment. | J Pharm Sci | 2011 |
| 20556201 | Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed by Co-crystal Structures and Kinetic Analysis. | Curr Chem Genomics | 2010 |
| 19217386 | Outcome of a workshop on applications of protein models in biomedical research. | Structure | 2009 |
| 19894023 | The big problems don't go away by themselves. | J Comput Aided Mol Des | 2009 |
| 20012465 | A well deserved honor: Yvonne Martin, 2009 recipient of the Herman Skolnik Award. | J Comput Aided Mol Des | 2009 |
| 19631532 | Substituted 3-(4-(1,3,5-triazin-2-yl)-phenyl)-2-aminopropanoic acids as novel tryptophan hydroxylase inhibitors. | Bioorg Med Chem Lett | 2009 |
| 19670292 | Substituent effects on the ionization and partitioning of p-(aminoethyl)phenols and structurally related compounds: electrostatic effects dependent on conformation. | J Pharm Sci | 2009 |
| 19836232 | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. | Bioorg Med Chem Lett | 2009 |
| 18338227 | Editorial: special issue on "Evaluation of computational methods". | J Comput Aided Mol Des | 2008 |
| 18557609 | Modulation of peripheral serotonin levels by novel tryptophan hydroxylase inhibitors for the potential treatment of functional gastrointestinal disorders. | J Med Chem | 2008 |
| 17502136 | Potent and selective biphenyl azole inhibitors of adipocyte fatty acid binding protein (aFABP). | Bioorg Med Chem Lett | 2007 |
| 17973363 | Discovery of a tetrazole-based growth hormone secretagogue: 4-(hydroxybutyl)carbamic acid 2-{5-[1-(2-amino-2-methylpropionylamino)-2- benzyloxyethyl]tetrazol-1-yl}ethyl ester (BMS-317180). | J Med Chem | 2007 |
| 16610787 | Synthesis and characterization of 3-arylquinazolinone and 3-arylquinazolinethione derivatives as selective estrogen receptor beta modulators. | J Med Chem | 2006 |
| 16759105 | Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding. | J Med Chem | 2006 |
| 16683034 | Chemical genetics reveals an RGS/G-protein role in the action of a compound. | PLoS Genet | 2006 |
| 15081034 | Synthesis and structure-activity relationship of 3-arylbenzoxazines as selective estrogen receptor beta agonists. | Bioorg Med Chem Lett | 2004 |
| 15832502 | A novel high-throughput pepT1 transporter assay differentiates between substrates and antagonists. | Mol Pharm | 2004 |
| 12798389 | Analysis and optimization of structure-based virtual screening protocols. 2. Examination of docked ligand orientation sampling methodology: mapping a pharmacophore for success. | J Mol Graph Model | 2003 |
| 14517908 | An assessment of protein-ligand binding site polarizability. | Biopolymers | 2003 |
| 13677477 | In silico ADME/Tox: why models fail. | J Comput Aided Mol Des | 2003 |
| 11922950 | Progress in understanding the structure-activity relationships of P-glycoprotein. | Adv Drug Deliv Rev | 2002 |
| 9199766 | Transmembrane helix structure, dynamics, and interactions: multi-nanosecond molecular dynamics simulations. | Biophys J | 1997 |
| 8611558 | Mutational analysis of the endothelin type A receptor (ETA): interactions and model of selective ETA antagonist BMS-182874 with putative ETA receptor binding cavity. | Biochemistry | 1996 |
| 8874050 | Drug-membrane interactions studied by molecular dynamics simulation: size dependence of diffusion. | Drug Des Discov | 1996 |
| 7861414 | Three-dimensional quantitative structure-activity relationships of sulfonamide endothelin inhibitors. | J Med Chem | 1995 |
| 8299375 | Methods of computer-aided drug design and their applications to steroids. | Curr Probl Dermatol | 1993 |
| 8254666 | Affinity and specificity of serine endopeptidase-protein inhibitor interactions. Empirical free energy calculations based on X-ray crystallographic structures. | J Mol Biol | 1993 |
| 8251480 | Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation. | Biochemistry | 1993 |
| 3783574 | Computer-aided studies of the structure-activity relationships between the structure of some steroids and their antiinflammatory activity. | J Med Chem | 1986 |
| 3905380 | Computer-assisted studies of molecular structure and genotoxic activity by pattern recognition techniques. | Environ Health Perspect | 1985 |
| 34566198 | Pattern Recognition Studies of Complex Chromatographic Data Sets. | J Res Natl Bur Stand (1977) | 1985 |
| 4044686 | Computer-assisted studies of molecular structure-biological activity relationships. | J Chem Inf Comput Sci | 1985 |
| 6642098 | Computer-assisted studies of molecular structure and carcinogenic activity. | Fundam Appl Toxicol | 1983 |